2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-phenylbutanamide

• ChemBase ID: 457003
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c(non1)ccc(c2)CNC(C(=O)Nc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C17H18N4O2/c1-2-14(17(22)19-13-6-4-3-5-7-13)18-11-12-8-9-15-16(10-12)21-23-20-15/h3-10,14,18H,2,11H2,1H3,(H,19,22)
• InChIKey: ZGDVODVZQUCKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-phenylbutanamide
• IUPAC Traditional name: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-phenylbutanamide
• Synonyms: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2358616
• LogD (pH = 7.4): 1.9563906
• Log P: 2.8851893
• Molar Refractivity: 88.7626 cm^3
• Polarizability: 34.49356 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -3.96
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6